(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one

C21H38O4 — CID 11142781

IUPAC(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C21H38O4/c1-14(2)10-9-11-15(3)18(22)16(4)19(23)20(5,6)17-12-13-24-21(7,8)25-17/h15-18,22H,1,9-13H2,2-8H3/t15-,16+,17-,18-/m0/s1
InChIKeyZZFINDNKEUCXBD-MHORFTMASA-N
MW354.53 g/mol
LogP4.50
Rot. Bonds9

About (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one

(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one (PubChem CID 11142781) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one.

Molecular Properties

Compound Name(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one
PubChem CID11142781
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C21H38O4/c1-14(2)10-9-11-15(3)18(22)16(4)19(23)20(5,6)17-12-13-24-21(7,8)25-17/h15-18,22H,1,9-13H2,2-8H3/t15-,16+,17-,18-/m0/s1
InChIKeyZZFINDNKEUCXBD-MHORFTMASA-N
XLogP4.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one?
The IUPAC name of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one (CID 11142781) is (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one.
What is the SMILES notation for (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one?
The canonical SMILES for (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one is C=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one?
The InChIKey is ZZFINDNKEUCXBD-MHORFTMASA-N. The full InChI is InChI=1S/C21H38O4/c1-14(2)10-9-11-15(3)18(22)16(4)19(23)20(5,6)17-12-13-24-21(7,8)25-17/h15-18,22H,1,9-13H2,2-8H3/t15-,16+,17-,18-/m0/s1.
What are the key properties of (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one?
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one has a molecular weight of 354.53 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one is sourced from PubChem (CID 11142781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).